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Cover Image, Volume 38, Issue 23
Publication year - 2017
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24889
Subject(s) - van der waals force , cover (algebra) , van der waals radius , force field (fiction) , field (mathematics) , non covalent interactions , citation , volume (thermodynamics) , computer science , physics , chemistry , quantum mechanics , mathematics , molecule , world wide web , engineering , mechanical engineering , hydrogen bond , pure mathematics
Traditional force fields often use Lennard‐Jones potential to describe van der Waals interactions. On page 1991, Wei‐Qiao Deng and colleagues explain how they developed an accurate van der Waals force field based on Morse potentials. The parameters were derived by fitting highly precise quantum mechanics calculations. This force field can be applied to investigate phenomena related to van der Waals interactions, such as the adsorption performance inside porous materials which include covalent organic frameworks, zeolites and metal organic frameworks. (DOI: 10.1002/jcc.24832 )